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PUBCHEM-ZINC03632786

 MMsINC code: MMs03028312
Type: Neutral
Formula: C14H17NO5
SMILES:   O(CC(OC(=O)N)COCC#C)c1ccc(OC)cc1
InChI:   InChI=1/C14H17NO5/c1-3-8-18-9-13(20-14(15)16)10-19-12-6-4-11(17-2)5-7-12/h1,4-7,13H,8-10H2,2H3,(H2,15,16)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.292 g/mol  logS: -2.90231  SlogP: 1.18771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317422  Sterimol/B1: 2.73422  Sterimol/B2: 2.88894  Sterimol/B3: 3.20507
  Sterimol/B4: 7.09094  Sterimol/L: 18.8319 
 
 Surface and Volume Properties
  Accessible surface: 566.91  Positive charged surface: 368.313  Negative charged surface: 198.596  Volume: 271.375
  Hydrophobic surface: 405.527  Hydrophilic surface: 161.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.